2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylphenyl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H33NO4 — CID 146000462

IUPAC2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylphenyl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(C)(C)OC(C(=O)O)c1c(-c2ccc3c(c2)CCCO3)nc(-c2ccc(-c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C36H33NO4/c1-36(2,3)41-34(35(38)39)31-28-13-7-8-14-29(28)32(25-17-15-24(16-18-25)23-10-5-4-6-11-23)37-33(31)27-19-20-30-26(22-27)12-9-21-40-30/h4-8,10-11,13-20,22,34H,9,12,21H2,1-3H3,(H,38,39)
InChIKeyNTRNLNAHAHOPNJ-UHFFFAOYSA-N
MW543.66 g/mol
LogP8.50
Rot. Bonds6

About 2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylphenyl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylphenyl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146000462) has the molecular formula C36H33NO4 and a molecular weight of 543.66 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylphenyl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylphenyl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID146000462
Molecular FormulaC36H33NO4
Molecular Weight543.66 g/mol
Exact Mass543.24
IUPAC Name2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylphenyl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(C)(C)OC(C(=O)O)c1c(-c2ccc3c(c2)CCCO3)nc(-c2ccc(-c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C36H33NO4/c1-36(2,3)41-34(35(38)39)31-28-13-7-8-14-29(28)32(25-17-15-24(16-18-25)23-10-5-4-6-11-23)37-33(31)27-19-20-30-26(22-27)12-9-21-40-30/h4-8,10-11,13-20,22,34H,9,12,21H2,1-3H3,(H,38,39)
InChIKeyNTRNLNAHAHOPNJ-UHFFFAOYSA-N
XLogP8.50
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylphenyl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylphenyl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146000462) is 2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylphenyl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylphenyl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylphenyl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(C)(C)OC(C(=O)O)c1c(-c2ccc3c(c2)CCCO3)nc(-c2ccc(-c3ccccc3)cc2)c2ccccc12.
What is the InChIKey of 2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylphenyl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is NTRNLNAHAHOPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33NO4/c1-36(2,3)41-34(35(38)39)31-28-13-7-8-14-29(28)32(25-17-15-24(16-18-25)23-10-5-4-6-11-23)37-33(31)27-19-20-30-26(22-27)12-9-21-40-30/h4-8,10-11,13-20,22,34H,9,12,21H2,1-3H3,(H,38,39).
What are the key properties of 2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylphenyl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylphenyl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 543.66 g/mol, XLogP of 8.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylphenyl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146000462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).